2-(4-{[4-(5-methylfuran-2-yl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 826866
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(oc(cc1)C)c1ccc(CN2C(CC(=O)O)COCC2)cc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C18H21NO4/c1-13-2-7-17(23-13)15-5-3-14(4-6-15)11-19-8-9-22-12-16(19)10-18(20)21/h2-7,16H,8-12H2,1H3,(H,20,21)
• InChIKey: YAFXZHHOIZNGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(5-methylfuran-2-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-(5-methylfuran-2-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[4-(5-methyl-2-furyl)benzyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.663629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25644782
• LogD (pH = 7.4): -0.43430856
• Log P: -0.2594655
• 摩尔折射率: 86.8062 cm^3
• 极化性: 34.791218 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.66
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5